REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ybt_1_C DATA FIRST_RESID 291 DATA SEQUENCE AERXLATIXF TDIVGSTQHA AALGDDRWRD LLDNHDTIVC HEIQRFGGRE DATA SEQUENCE VNTAGDGFVA TFTSPSAAIA CADDIVDAVA ALGIEVRIGI HAGEVEVRDA DATA SEQUENCE SHGTDVAGVA VHIGARVCAL AGPSEVLVSS TVRDIVAGSR HRFAERGEQE DATA SEQUENCE LKGVPGRWRL CVLXRDDATR TR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 291 A HA 0.000 nan 4.320 nan 0.000 0.244 291 A C 0.000 177.589 177.584 0.008 0.000 1.274 291 A CA 0.000 52.043 52.037 0.009 0.000 0.836 291 A CB 0.000 19.007 19.000 0.011 0.000 0.831 292 E N 0.663 120.867 120.200 0.007 0.000 2.319 292 E HA 0.469 4.819 4.350 -0.000 0.000 0.268 292 E C 0.213 176.818 176.600 0.008 0.000 1.050 292 E CA -0.391 56.013 56.400 0.006 0.000 0.878 292 E CB 1.860 31.562 29.700 0.004 0.000 1.066 292 E HN 0.626 nan 8.360 nan 0.000 0.406 296 A N 2.411 125.227 122.820 -0.007 0.000 2.527 296 A HA 0.911 5.231 4.320 -0.000 0.000 0.293 296 A C -0.805 176.779 177.584 -0.001 0.000 1.117 296 A CA -0.473 51.567 52.037 0.005 0.000 0.723 296 A CB 2.146 21.149 19.000 0.006 0.000 1.313 296 A HN 0.494 nan 8.150 nan 0.000 0.411 297 T N 2.279 116.858 114.554 0.042 0.000 2.767 297 T HA 0.571 4.921 4.350 -0.000 0.000 0.284 297 T C -0.006 174.765 174.700 0.119 0.000 0.973 297 T CA -0.155 61.976 62.100 0.052 0.000 0.996 297 T CB 0.291 69.200 68.868 0.069 0.000 0.927 297 T HN 0.432 nan 8.240 nan 0.000 0.456 301 T N -1.157 113.561 114.554 0.274 0.000 2.916 301 T HA 0.858 5.208 4.350 -0.000 0.000 0.292 301 T C -1.751 173.098 174.700 0.248 0.000 1.055 301 T CA -0.534 61.705 62.100 0.233 0.000 1.009 301 T CB 2.792 71.789 68.868 0.215 0.000 1.118 301 T HN 0.561 nan 8.240 nan 0.000 0.497 302 D N 0.256 120.777 120.400 0.201 0.000 2.769 302 D HA 0.355 4.995 4.640 -0.000 0.000 0.219 302 D C -0.969 175.404 176.300 0.122 0.000 1.245 302 D CA -0.594 53.507 54.000 0.168 0.000 0.801 302 D CB 1.753 42.634 40.800 0.136 0.000 1.598 302 D HN 0.730 nan 8.370 nan 0.000 0.485 303 I N 2.147 122.766 120.570 0.081 0.000 2.441 303 I HA 0.182 4.352 4.170 -0.000 0.000 0.287 303 I C 0.353 176.508 176.117 0.063 0.000 1.049 303 I CA -0.709 60.614 61.300 0.038 0.000 1.381 303 I CB 1.274 39.265 38.000 -0.015 0.000 1.409 303 I HN 0.125 nan 8.210 nan 0.000 0.523 304 V N 6.116 126.064 119.914 0.057 0.000 2.508 304 V HA 0.210 4.330 4.120 -0.000 0.000 0.281 304 V C 1.168 177.302 176.094 0.066 0.000 1.041 304 V CA 0.346 62.681 62.300 0.058 0.000 1.016 304 V CB 0.584 32.441 31.823 0.056 0.000 0.984 304 V HN 1.135 nan 8.190 nan 0.000 0.478 305 G N 4.358 113.188 108.800 0.050 0.000 2.249 305 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.273 305 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.273 305 G C 1.058 175.970 174.900 0.021 0.000 1.036 305 G CA 0.810 45.934 45.100 0.040 0.000 0.824 305 G HN 1.118 nan 8.290 nan 0.000 0.504 306 S N -1.070 114.639 115.700 0.013 0.000 2.374 306 S HA -0.225 4.245 4.470 -0.000 0.000 0.227 306 S C 2.197 176.602 174.600 -0.326 0.000 1.037 306 S CA 2.413 60.573 58.200 -0.067 0.000 1.024 306 S CB -0.785 62.486 63.200 0.119 0.000 0.861 306 S HN 0.660 nan 8.310 nan 0.000 0.456 307 T N 2.268 116.714 114.554 -0.179 0.000 2.580 307 T HA -0.243 4.107 4.350 -0.000 0.000 0.265 307 T C 1.986 176.552 174.700 -0.223 0.000 1.063 307 T CA 1.872 63.853 62.100 -0.199 0.000 1.170 307 T CB -0.614 68.194 68.868 -0.100 0.000 0.863 307 T HN 0.623 nan 8.240 nan 0.000 0.418 308 Q N -0.437 119.279 119.800 -0.140 0.000 2.124 308 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 308 Q C 2.157 178.058 176.000 -0.166 0.000 0.977 308 Q CA 1.561 57.287 55.803 -0.128 0.000 0.850 308 Q CB -0.142 28.549 28.738 -0.078 0.000 0.901 308 Q HN 0.727 nan 8.270 nan 0.000 0.429 309 H N -0.765 118.145 119.070 -0.267 0.000 2.353 309 H HA -0.062 4.494 4.556 -0.000 0.000 0.300 309 H C 1.852 176.886 175.328 -0.490 0.000 1.090 309 H CA 1.579 57.465 56.048 -0.270 0.000 1.327 309 H CB 0.081 29.740 29.762 -0.172 0.000 1.383 309 H HN 0.409 nan 8.280 nan 0.000 0.508 310 A N 0.539 122.859 122.820 -0.833 0.000 1.873 310 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 310 A C 2.514 179.863 177.584 -0.391 0.000 1.186 310 A CA 1.501 52.914 52.037 -1.041 0.000 0.616 310 A CB -1.211 16.900 19.000 -1.481 0.000 0.823 310 A HN 0.545 nan 8.150 nan 0.000 0.442 311 A N -0.284 122.356 122.820 -0.300 0.000 1.972 311 A HA 0.170 4.490 4.320 -0.000 0.000 0.219 311 A C 2.425 179.941 177.584 -0.113 0.000 1.169 311 A CA 2.011 53.950 52.037 -0.163 0.000 0.635 311 A CB -0.841 18.078 19.000 -0.135 0.000 0.810 311 A HN 1.036 nan 8.150 nan 0.000 0.446 312 A N -1.277 121.464 122.820 -0.132 0.000 1.968 312 A HA 0.136 4.456 4.320 -0.000 0.000 0.217 312 A C 1.932 179.486 177.584 -0.052 0.000 1.169 312 A CA 1.497 53.472 52.037 -0.103 0.000 0.638 312 A CB -0.296 18.608 19.000 -0.160 0.000 0.812 312 A HN 0.400 nan 8.150 nan 0.000 0.446 313 L N -1.843 119.374 121.223 -0.009 0.000 2.354 313 L HA 0.347 4.687 4.340 -0.000 0.000 0.212 313 L C 1.221 178.143 176.870 0.085 0.000 1.091 313 L CA 1.361 56.248 54.840 0.078 0.000 0.828 313 L CB -0.510 41.681 42.059 0.219 0.000 0.973 313 L HN 0.672 nan 8.230 nan 0.000 0.461 314 G N -0.908 107.928 108.800 0.061 0.000 2.699 314 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.686 314 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.686 314 G C -0.019 174.964 174.900 0.139 0.000 1.301 314 G CA -0.171 44.969 45.100 0.068 0.000 0.816 314 G HN 0.045 nan 8.290 nan 0.000 0.595 315 D N 0.214 120.687 120.400 0.122 0.000 2.117 315 D HA -0.007 4.633 4.640 -0.000 0.000 0.197 315 D C 2.022 178.426 176.300 0.172 0.000 0.987 315 D CA 1.780 55.884 54.000 0.173 0.000 0.829 315 D CB -0.174 40.697 40.800 0.118 0.000 0.961 315 D HN 0.527 nan 8.370 nan 0.000 0.460 316 D N -0.027 120.443 120.400 0.116 0.000 2.087 316 D HA -0.124 4.516 4.640 -0.000 0.000 0.192 316 D C 2.055 178.416 176.300 0.101 0.000 0.993 316 D CA 0.846 54.899 54.000 0.088 0.000 0.828 316 D CB 0.023 40.861 40.800 0.063 0.000 0.968 316 D HN -0.097 nan 8.370 nan 0.000 0.448 317 R N 0.131 120.705 120.500 0.123 0.000 2.091 317 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 317 R C 2.163 178.578 176.300 0.190 0.000 1.136 317 R CA 1.008 57.189 56.100 0.134 0.000 0.959 317 R CB -1.047 29.337 30.300 0.140 0.000 0.856 317 R HN 0.488 nan 8.270 nan 0.000 0.437 318 W N 1.197 122.527 121.300 0.049 0.000 2.355 318 W HA -0.261 4.399 4.660 -0.000 0.000 0.309 318 W C 1.813 178.353 176.519 0.035 0.000 1.206 318 W CA 1.322 58.698 57.345 0.051 0.000 1.284 318 W CB -0.186 29.304 29.460 0.050 0.000 1.145 318 W HN 0.054 nan 8.180 nan 0.000 0.502 319 R N 0.877 121.365 120.500 -0.020 0.000 2.127 319 R HA -0.215 4.125 4.340 -0.000 0.000 0.238 319 R C 1.904 178.110 176.300 -0.157 0.000 1.134 319 R CA 2.360 58.378 56.100 -0.136 0.000 0.975 319 R CB -0.934 29.367 30.300 0.002 0.000 0.865 319 R HN 0.215 nan 8.270 nan 0.000 0.447 320 D N -0.954 119.397 120.400 -0.082 0.000 2.123 320 D HA -0.131 4.509 4.640 -0.000 0.000 0.200 320 D C 1.666 177.900 176.300 -0.109 0.000 0.976 320 D CA 0.697 54.658 54.000 -0.064 0.000 0.831 320 D CB -0.024 40.771 40.800 -0.008 0.000 0.974 320 D HN 0.156 nan 8.370 nan 0.000 0.469 321 L N 0.254 121.386 121.223 -0.153 0.000 2.083 321 L HA -0.005 4.335 4.340 -0.000 0.000 0.209 321 L C 2.049 178.735 176.870 -0.307 0.000 1.083 321 L CA 1.447 56.175 54.840 -0.187 0.000 0.752 321 L CB -0.607 41.362 42.059 -0.151 0.000 0.899 321 L HN 0.201 nan 8.230 nan 0.000 0.433 322 L N -0.786 120.115 121.223 -0.537 0.000 2.083 322 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 322 L C 2.163 178.955 176.870 -0.129 0.000 1.083 322 L CA 1.313 55.878 54.840 -0.458 0.000 0.752 322 L CB -0.570 41.112 42.059 -0.627 0.000 0.899 322 L HN 0.318 nan 8.230 nan 0.000 0.433 323 D N -0.130 120.197 120.400 -0.123 0.000 2.117 323 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 323 D C 1.849 178.138 176.300 -0.018 0.000 0.987 323 D CA 1.268 55.242 54.000 -0.043 0.000 0.829 323 D CB -0.279 40.494 40.800 -0.045 0.000 0.961 323 D HN 0.434 nan 8.370 nan 0.000 0.460 324 N N -0.462 118.219 118.700 -0.032 0.000 2.188 324 N HA -0.166 4.574 4.740 -0.000 0.000 0.184 324 N C 1.945 177.459 175.510 0.007 0.000 1.018 324 N CA 0.541 53.582 53.050 -0.016 0.000 0.858 324 N CB -0.106 38.370 38.487 -0.018 0.000 0.989 324 N HN 0.338 nan 8.380 nan 0.000 0.426 325 H N 1.726 120.740 119.070 -0.094 0.000 2.321 325 H HA -0.122 4.434 4.556 -0.000 0.000 0.300 325 H C 0.787 176.073 175.328 -0.070 0.000 1.087 325 H CA 1.692 57.689 56.048 -0.085 0.000 1.319 325 H CB 0.050 29.751 29.762 -0.102 0.000 1.379 325 H HN 0.148 nan 8.280 nan 0.000 0.501 326 D N -0.041 120.342 120.400 -0.029 0.000 2.123 326 D HA -0.112 4.528 4.640 -0.000 0.000 0.196 326 D C 2.163 178.401 176.300 -0.103 0.000 0.992 326 D CA 1.733 55.731 54.000 -0.003 0.000 0.833 326 D CB -0.581 40.351 40.800 0.219 0.000 0.954 326 D HN 0.396 nan 8.370 nan 0.000 0.455 327 T N 0.687 115.205 114.554 -0.059 0.000 2.737 327 T HA -0.051 4.299 4.350 -0.000 0.000 0.265 327 T C 2.204 176.861 174.700 -0.071 0.000 1.038 327 T CA 0.550 62.622 62.100 -0.047 0.000 1.144 327 T CB -0.188 68.660 68.868 -0.033 0.000 0.866 327 T HN 0.133 nan 8.240 nan 0.000 0.434 328 I N 0.676 121.184 120.570 -0.104 0.000 2.142 328 I HA -0.160 4.010 4.170 -0.000 0.000 0.240 328 I C 2.499 178.514 176.117 -0.170 0.000 1.078 328 I CA 0.963 62.216 61.300 -0.079 0.000 1.343 328 I CB -0.448 37.508 38.000 -0.074 0.000 1.046 328 I HN 0.073 nan 8.210 nan 0.000 0.405 329 V N 0.336 120.003 119.914 -0.412 0.000 2.282 329 V HA -0.367 3.753 4.120 -0.000 0.000 0.249 329 V C 2.604 178.413 176.094 -0.476 0.000 1.057 329 V CA 2.027 63.967 62.300 -0.599 0.000 1.032 329 V CB -0.656 30.416 31.823 -1.251 0.000 0.645 329 V HN 0.584 nan 8.190 nan 0.000 0.447 330 C N -0.552 118.510 119.300 -0.398 0.000 2.432 330 C HA -0.184 4.276 4.460 -0.000 0.000 0.277 330 C C 2.798 177.757 174.990 -0.052 0.000 1.249 330 C CA 1.443 60.365 59.018 -0.161 0.000 1.725 330 C CB -1.246 26.482 27.740 -0.020 0.000 2.028 330 C HN 0.819 nan 8.230 nan 0.000 0.477 331 H N 1.016 120.027 119.070 -0.099 0.000 2.422 331 H HA -0.131 4.425 4.556 -0.000 0.000 0.298 331 H C 1.980 177.291 175.328 -0.029 0.000 1.098 331 H CA 2.213 58.225 56.048 -0.059 0.000 1.315 331 H CB -0.182 29.546 29.762 -0.057 0.000 1.382 331 H HN 0.347 nan 8.280 nan 0.000 0.523 332 E N 0.382 120.478 120.200 -0.174 0.000 2.047 332 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 332 E C 2.397 179.051 176.600 0.090 0.000 0.987 332 E CA 1.297 57.648 56.400 -0.082 0.000 0.799 332 E CB -0.317 29.380 29.700 -0.005 0.000 0.752 332 E HN 0.627 nan 8.360 nan 0.000 0.449 333 I N 0.495 121.090 120.570 0.042 0.000 2.264 333 I HA -0.329 3.841 4.170 -0.000 0.000 0.248 333 I C 2.348 178.497 176.117 0.053 0.000 1.111 333 I CA 1.239 62.607 61.300 0.114 0.000 1.382 333 I CB -0.218 37.774 38.000 -0.013 0.000 1.060 333 I HN 0.193 nan 8.210 nan 0.000 0.418 334 Q N 0.187 119.966 119.800 -0.036 0.000 2.079 334 Q HA -0.154 4.186 4.340 -0.000 0.000 0.200 334 Q C 2.372 178.311 176.000 -0.101 0.000 0.974 334 Q CA 1.140 56.906 55.803 -0.062 0.000 0.840 334 Q CB -0.088 28.620 28.738 -0.049 0.000 0.898 334 Q HN 0.419 nan 8.270 nan 0.000 0.430 335 R N -0.269 120.098 120.500 -0.222 0.000 2.105 335 R HA -0.130 4.210 4.340 -0.000 0.000 0.239 335 R C 1.099 177.130 176.300 -0.448 0.000 1.135 335 R CA 1.176 57.033 56.100 -0.406 0.000 0.967 335 R CB -0.076 29.824 30.300 -0.668 0.000 0.861 335 R HN 0.206 nan 8.270 nan 0.000 0.442 336 F N -0.519 119.443 119.950 0.020 0.000 2.645 336 F HA 0.267 4.794 4.527 -0.000 0.000 0.300 336 F C 1.261 177.178 175.800 0.195 0.000 1.115 336 F CA 0.260 58.331 58.000 0.119 0.000 1.355 336 F CB 0.916 40.013 39.000 0.162 0.000 1.026 336 F HN 0.139 nan 8.300 nan 0.000 0.536 337 G N 0.780 109.675 108.800 0.159 0.000 2.176 337 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.252 337 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.252 337 G C 0.585 175.452 174.900 -0.055 0.000 1.024 337 G CA -0.094 45.051 45.100 0.075 0.000 0.755 337 G HN 0.735 nan 8.290 nan 0.000 0.507 338 G N -1.025 107.628 108.800 -0.246 0.000 2.502 338 G HA2 0.690 4.650 3.960 -0.000 0.000 0.305 338 G HA3 0.690 4.650 3.960 -0.000 0.000 0.305 338 G C -0.210 174.390 174.900 -0.500 0.000 1.190 338 G CA -0.467 44.068 45.100 -0.941 0.000 0.933 338 G HN 0.702 nan 8.290 nan 0.000 0.503 339 R N 0.054 120.244 120.500 -0.517 0.000 2.451 339 R HA 0.300 4.640 4.340 -0.000 0.000 0.307 339 R C -0.176 175.983 176.300 -0.234 0.000 0.965 339 R CA -0.581 55.352 56.100 -0.279 0.000 0.865 339 R CB 1.141 31.311 30.300 -0.217 0.000 1.174 339 R HN 0.610 nan 8.270 nan 0.000 0.455 340 E N 3.476 123.592 120.200 -0.140 0.000 2.392 340 E HA 0.267 4.617 4.350 -0.000 0.000 0.264 340 E C -0.734 175.791 176.600 -0.125 0.000 1.024 340 E CA -0.304 56.045 56.400 -0.085 0.000 0.903 340 E CB 0.777 30.472 29.700 -0.008 0.000 0.963 340 E HN 0.437 nan 8.360 nan 0.000 0.432 341 V N 0.791 120.621 119.914 -0.139 0.000 3.130 341 V HA 0.421 4.541 4.120 -0.000 0.000 0.310 341 V C -0.724 175.282 176.094 -0.147 0.000 1.158 341 V CA -1.126 61.088 62.300 -0.144 0.000 1.029 341 V CB 1.724 33.465 31.823 -0.138 0.000 1.057 341 V HN 0.901 nan 8.190 nan 0.000 0.436 342 N N 1.002 119.627 118.700 -0.125 0.000 2.688 342 N HA -0.187 4.553 4.740 -0.000 0.000 0.258 342 N C 1.019 176.462 175.510 -0.112 0.000 1.016 342 N CA 1.210 54.203 53.050 -0.094 0.000 0.747 342 N CB -1.558 36.891 38.487 -0.064 0.000 0.895 342 N HN 1.274 nan 8.380 nan 0.000 0.543 343 T N -3.649 110.822 114.554 -0.138 0.000 3.026 343 T HA -0.057 4.293 4.350 -0.000 0.000 0.271 343 T C 0.992 175.623 174.700 -0.115 0.000 1.149 343 T CA 0.792 62.798 62.100 -0.157 0.000 1.088 343 T CB -0.121 68.655 68.868 -0.154 0.000 0.857 343 T HN 0.655 nan 8.240 nan 0.000 0.551 344 A N 0.883 123.666 122.820 -0.062 0.000 2.445 344 A HA 0.582 4.902 4.320 -0.000 0.000 0.242 344 A C 1.118 178.680 177.584 -0.036 0.000 1.075 344 A CA 0.068 52.087 52.037 -0.030 0.000 0.777 344 A CB -0.789 18.213 19.000 0.002 0.000 1.013 344 A HN 1.666 nan 8.150 nan 0.000 0.493 345 G N 1.587 110.375 108.800 -0.019 0.000 2.728 345 G HA2 0.012 3.972 3.960 -0.000 0.000 0.686 345 G HA3 0.012 3.972 3.960 -0.000 0.000 0.686 345 G C -0.174 174.704 174.900 -0.036 0.000 1.337 345 G CA 0.240 45.337 45.100 -0.005 0.000 0.861 345 G HN 1.571 nan 8.290 nan 0.000 0.597 346 D N 0.700 121.100 120.400 -0.000 0.000 2.336 346 D HA 0.353 4.993 4.640 -0.000 0.000 0.228 346 D C 1.252 177.569 176.300 0.029 0.000 1.120 346 D CA 0.790 54.784 54.000 -0.010 0.000 0.839 346 D CB -0.137 40.691 40.800 0.047 0.000 0.932 346 D HN 0.854 nan 8.370 nan 0.000 0.509 347 G N -0.655 108.165 108.800 0.034 0.000 2.532 347 G HA2 0.502 4.462 3.960 -0.000 0.000 0.291 347 G HA3 0.502 4.462 3.960 -0.000 0.000 0.291 347 G C -1.118 173.808 174.900 0.043 0.000 1.349 347 G CA -0.742 44.443 45.100 0.142 0.000 1.038 347 G HN 0.113 nan 8.290 nan 0.000 0.518 348 F N -0.914 119.085 119.950 0.083 0.000 2.507 348 F HA 0.537 5.064 4.527 0.000 0.000 0.325 348 F C -0.172 175.582 175.800 -0.077 0.000 1.116 348 F CA -0.481 57.524 58.000 0.008 0.000 0.930 348 F CB 2.758 41.762 39.000 0.007 0.000 1.146 348 F HN 0.178 nan 8.300 nan 0.000 0.447 349 V N 3.076 122.974 119.914 -0.027 0.000 2.531 349 V HA 0.904 5.024 4.120 -0.000 0.000 0.301 349 V C -0.699 175.296 176.094 -0.164 0.000 1.034 349 V CA -0.786 61.349 62.300 -0.276 0.000 0.865 349 V CB 1.443 33.008 31.823 -0.430 0.000 0.995 349 V HN 0.879 nan 8.190 nan 0.000 0.424 350 A N 2.853 125.574 122.820 -0.164 0.000 2.520 350 A HA 0.914 5.234 4.320 -0.000 0.000 0.298 350 A C -0.243 177.259 177.584 -0.136 0.000 1.051 350 A CA -0.425 51.522 52.037 -0.150 0.000 0.690 350 A CB 2.052 20.980 19.000 -0.120 0.000 1.281 350 A HN 0.938 nan 8.150 nan 0.000 0.402 351 T N -0.999 113.405 114.554 -0.250 0.000 2.895 351 T HA 0.819 5.169 4.350 -0.000 0.000 0.283 351 T C -0.795 173.692 174.700 -0.355 0.000 1.014 351 T CA -0.389 61.633 62.100 -0.130 0.000 1.037 351 T CB 0.670 69.478 68.868 -0.100 0.000 1.006 351 T HN 0.391 nan 8.240 nan 0.000 0.468 352 F N 0.160 120.094 119.950 -0.027 0.000 2.556 352 F HA 0.471 4.998 4.527 -0.000 0.000 0.314 352 F C 1.563 177.359 175.800 -0.006 0.000 1.106 352 F CA -1.124 56.871 58.000 -0.009 0.000 0.911 352 F CB 2.129 41.127 39.000 -0.003 0.000 1.190 352 F HN 0.636 nan 8.300 nan 0.000 0.448 353 T N 0.053 114.703 114.554 0.160 0.000 2.821 353 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 353 T C 0.789 175.558 174.700 0.116 0.000 1.046 353 T CA 1.381 63.541 62.100 0.100 0.000 1.139 353 T CB -0.049 68.858 68.868 0.065 0.000 0.871 353 T HN 0.378 nan 8.240 nan 0.000 0.454 354 S N 0.641 116.439 115.700 0.162 0.000 2.438 354 S HA 0.357 4.827 4.470 -0.000 0.000 0.316 354 S C -2.039 172.610 174.600 0.082 0.000 1.084 354 S CA -1.803 56.467 58.200 0.117 0.000 1.107 354 S CB 1.499 64.772 63.200 0.121 0.000 0.981 354 S HN -0.017 nan 8.310 nan 0.000 0.466 355 P HA -0.032 nan 4.420 nan 0.000 0.216 355 P C 1.452 178.710 177.300 -0.070 0.000 1.153 355 P CA 0.866 63.953 63.100 -0.021 0.000 0.848 355 P CB 0.132 31.832 31.700 0.001 0.000 0.787 356 S N -0.545 115.162 115.700 0.012 0.000 2.382 356 S HA -0.149 4.321 4.470 -0.000 0.000 0.228 356 S C 2.022 176.597 174.600 -0.042 0.000 1.027 356 S CA 1.389 59.626 58.200 0.061 0.000 0.991 356 S CB -1.018 62.283 63.200 0.168 0.000 0.823 356 S HN 0.130 nan 8.310 nan 0.000 0.469 357 A N 1.244 124.043 122.820 -0.034 0.000 1.930 357 A HA 0.148 4.468 4.320 -0.000 0.000 0.217 357 A C 2.305 179.572 177.584 -0.529 0.000 1.175 357 A CA 1.603 53.601 52.037 -0.066 0.000 0.627 357 A CB -0.911 18.198 19.000 0.182 0.000 0.815 357 A HN 0.513 nan 8.150 nan 0.000 0.443 358 A N -0.010 122.334 122.820 -0.794 0.000 1.930 358 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 358 A C 2.089 179.186 177.584 -0.812 0.000 1.175 358 A CA 1.454 52.626 52.037 -1.442 0.000 0.627 358 A CB -0.549 17.826 19.000 -1.041 0.000 0.815 358 A HN 0.501 nan 8.150 nan 0.000 0.443 359 I N -0.354 119.880 120.570 -0.560 0.000 2.252 359 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 359 I C 2.954 178.732 176.117 -0.564 0.000 1.102 359 I CA 1.026 62.017 61.300 -0.516 0.000 1.385 359 I CB -0.345 37.275 38.000 -0.634 0.000 1.064 359 I HN 0.344 nan 8.210 nan 0.000 0.414 360 A N -0.247 122.226 122.820 -0.578 0.000 1.933 360 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 360 A C 2.527 179.539 177.584 -0.954 0.000 1.175 360 A CA 1.800 53.511 52.037 -0.543 0.000 0.628 360 A CB -1.262 17.524 19.000 -0.357 0.000 0.814 360 A HN 0.619 nan 8.150 nan 0.000 0.444 361 C N -0.694 117.838 119.300 -1.280 0.000 2.436 361 C HA 0.065 4.525 4.460 -0.000 0.000 0.277 361 C C 3.176 177.880 174.990 -0.476 0.000 1.241 361 C CA 1.354 59.716 59.018 -1.093 0.000 1.721 361 C CB -1.330 26.010 27.740 -0.667 0.000 2.043 361 C HN 0.690 nan 8.230 nan 0.000 0.472 362 A N -0.003 122.579 122.820 -0.395 0.000 1.908 362 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 362 A C 1.969 179.447 177.584 -0.177 0.000 1.181 362 A CA 2.482 54.388 52.037 -0.217 0.000 0.627 362 A CB -1.051 17.838 19.000 -0.184 0.000 0.818 362 A HN 0.707 nan 8.150 nan 0.000 0.445 363 D N -0.267 119.999 120.400 -0.223 0.000 2.123 363 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 363 D C 1.588 177.826 176.300 -0.103 0.000 0.992 363 D CA 1.557 55.468 54.000 -0.148 0.000 0.833 363 D CB -0.299 40.408 40.800 -0.155 0.000 0.954 363 D HN 0.435 nan 8.370 nan 0.000 0.455 364 D N -0.557 119.763 120.400 -0.132 0.000 2.149 364 D HA -0.047 4.593 4.640 -0.000 0.000 0.201 364 D C 2.352 178.641 176.300 -0.018 0.000 0.972 364 D CA 0.269 54.248 54.000 -0.034 0.000 0.835 364 D CB 0.109 40.940 40.800 0.052 0.000 0.966 364 D HN 0.322 nan 8.370 nan 0.000 0.476 365 I N 0.467 121.006 120.570 -0.053 0.000 2.286 365 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 365 I C 2.467 178.572 176.117 -0.019 0.000 1.115 365 I CA 0.438 61.712 61.300 -0.044 0.000 1.392 365 I CB -0.005 37.951 38.000 -0.072 0.000 1.065 365 I HN -0.121 nan 8.210 nan 0.000 0.418 366 V N 0.749 120.651 119.914 -0.021 0.000 2.287 366 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 366 V C 2.077 178.177 176.094 0.010 0.000 1.053 366 V CA 2.040 64.340 62.300 0.000 0.000 1.027 366 V CB -0.583 31.236 31.823 -0.007 0.000 0.646 366 V HN 0.419 nan 8.190 nan 0.000 0.447 367 D N 0.215 120.617 120.400 0.005 0.000 2.097 367 D HA -0.082 4.558 4.640 -0.000 0.000 0.197 367 D C 2.242 178.554 176.300 0.021 0.000 0.984 367 D CA 1.618 55.626 54.000 0.014 0.000 0.826 367 D CB -0.331 40.477 40.800 0.014 0.000 0.973 367 D HN 0.423 nan 8.370 nan 0.000 0.460 368 A N 0.756 123.588 122.820 0.021 0.000 1.978 368 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 368 A C 2.494 180.092 177.584 0.023 0.000 1.170 368 A CA 1.055 53.107 52.037 0.025 0.000 0.636 368 A CB -0.637 18.381 19.000 0.029 0.000 0.810 368 A HN 0.148 nan 8.150 nan 0.000 0.448 369 V N -0.428 119.501 119.914 0.026 0.000 2.548 369 V HA -0.162 3.958 4.120 -0.000 0.000 0.249 369 V C 2.981 179.102 176.094 0.044 0.000 1.055 369 V CA 1.479 63.806 62.300 0.046 0.000 1.065 369 V CB -0.895 30.975 31.823 0.078 0.000 0.681 369 V HN 0.614 nan 8.190 nan 0.000 0.462 370 A N 0.331 123.174 122.820 0.038 0.000 1.986 370 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 370 A C 2.240 179.847 177.584 0.039 0.000 1.171 370 A CA 1.908 53.968 52.037 0.039 0.000 0.640 370 A CB -0.661 18.359 19.000 0.033 0.000 0.811 370 A HN 0.632 nan 8.150 nan 0.000 0.451 371 A N -1.270 121.570 122.820 0.033 0.000 2.264 371 A HA 0.280 4.600 4.320 -0.000 0.000 0.207 371 A C 1.511 179.115 177.584 0.034 0.000 1.196 371 A CA 0.934 52.989 52.037 0.031 0.000 0.778 371 A CB -0.450 18.565 19.000 0.025 0.000 0.779 371 A HN 0.486 nan 8.150 nan 0.000 0.483 372 L N -2.324 118.923 121.223 0.040 0.000 2.858 372 L HA 0.308 4.648 4.340 -0.000 0.000 0.251 372 L C 1.489 178.397 176.870 0.063 0.000 1.149 372 L CA 0.477 55.342 54.840 0.042 0.000 0.955 372 L CB 0.427 42.504 42.059 0.029 0.000 1.289 372 L HN 0.474 nan 8.230 nan 0.000 0.542 373 G N 1.584 110.427 108.800 0.072 0.000 2.159 373 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.256 373 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.256 373 G C 0.236 175.213 174.900 0.129 0.000 0.977 373 G CA 0.562 45.728 45.100 0.110 0.000 0.652 373 G HN 0.423 nan 8.290 nan 0.000 0.531 374 I N -3.530 117.075 120.570 0.059 0.000 3.067 374 I HA 0.957 5.127 4.170 -0.000 0.000 0.312 374 I C -0.337 175.805 176.117 0.041 0.000 1.073 374 I CA -1.478 59.835 61.300 0.022 0.000 1.016 374 I CB 1.962 39.902 38.000 -0.100 0.000 1.227 374 I HN 0.005 nan 8.210 nan 0.000 0.456 375 E N 1.671 121.897 120.200 0.044 0.000 2.336 375 E HA 0.682 5.032 4.350 -0.000 0.000 0.267 375 E C -1.301 175.331 176.600 0.053 0.000 0.906 375 E CA -1.019 55.411 56.400 0.050 0.000 0.781 375 E CB 3.162 32.893 29.700 0.052 0.000 1.261 375 E HN 0.614 nan 8.360 nan 0.000 0.436 376 V N -1.469 118.482 119.914 0.061 0.000 3.040 376 V HA 0.735 4.855 4.120 -0.000 0.000 0.312 376 V C -0.828 175.306 176.094 0.066 0.000 1.115 376 V CA -1.192 61.154 62.300 0.077 0.000 0.998 376 V CB 1.837 33.727 31.823 0.111 0.000 1.042 376 V HN 0.789 nan 8.190 nan 0.000 0.433 377 R N 1.960 122.505 120.500 0.075 0.000 2.637 377 R HA 0.894 5.234 4.340 -0.000 0.000 0.291 377 R C -1.493 174.857 176.300 0.083 0.000 0.963 377 R CA -0.800 55.339 56.100 0.065 0.000 0.901 377 R CB 2.118 32.453 30.300 0.057 0.000 1.160 377 R HN 0.749 nan 8.270 nan 0.000 0.457 378 I N 1.346 121.958 120.570 0.071 0.000 2.582 378 I HA 0.491 4.661 4.170 -0.000 0.000 0.292 378 I C -0.238 175.930 176.117 0.085 0.000 1.066 378 I CA -1.010 60.344 61.300 0.089 0.000 1.053 378 I CB 2.635 40.669 38.000 0.057 0.000 1.241 378 I HN 0.920 nan 8.210 nan 0.000 0.421 379 G N 6.185 115.064 108.800 0.131 0.000 2.448 379 G HA2 0.856 4.816 3.960 -0.000 0.000 0.324 379 G HA3 0.856 4.816 3.960 -0.000 0.000 0.324 379 G C -1.106 173.899 174.900 0.175 0.000 1.203 379 G CA -0.461 44.702 45.100 0.106 0.000 0.954 379 G HN 0.453 nan 8.290 nan 0.000 0.480 380 I N 0.772 121.415 120.570 0.123 0.000 2.569 380 I HA 0.410 4.580 4.170 -0.000 0.000 0.290 380 I C -0.915 175.297 176.117 0.157 0.000 1.088 380 I CA -0.811 60.574 61.300 0.142 0.000 1.047 380 I CB 2.740 40.766 38.000 0.044 0.000 1.237 380 I HN 0.653 nan 8.210 nan 0.000 0.421 381 H N 4.262 123.368 119.070 0.060 0.000 3.008 381 H HA 0.860 5.416 4.556 -0.000 0.000 0.354 381 H C -1.746 173.603 175.328 0.035 0.000 1.252 381 H CA -0.582 55.467 56.048 0.002 0.000 1.117 381 H CB 2.198 31.916 29.762 -0.073 0.000 1.857 381 H HN 0.685 nan 8.280 nan 0.000 0.547 382 A N 1.633 123.988 122.820 -0.775 0.000 2.374 382 A HA 0.802 5.122 4.320 -0.000 0.000 0.305 382 A C -0.566 176.648 177.584 -0.617 0.000 1.053 382 A CA 0.062 51.818 52.037 -0.468 0.000 0.726 382 A CB 1.254 20.124 19.000 -0.217 0.000 1.229 382 A HN 1.110 nan 8.150 nan 0.000 0.431 383 G N 0.100 108.738 108.800 -0.270 0.000 2.550 383 G HA2 0.507 4.467 3.960 -0.000 0.000 0.293 383 G HA3 0.507 4.467 3.960 -0.000 0.000 0.293 383 G C -1.491 173.397 174.900 -0.019 0.000 1.402 383 G CA -0.592 44.444 45.100 -0.106 0.000 0.784 383 G HN 0.783 nan 8.290 nan 0.000 0.482 384 E N -0.463 119.753 120.200 0.026 0.000 2.229 384 E HA 0.504 4.854 4.350 -0.000 0.000 0.283 384 E C 0.077 176.697 176.600 0.033 0.000 1.030 384 E CA -0.518 55.899 56.400 0.028 0.000 0.836 384 E CB 1.272 30.995 29.700 0.039 0.000 1.068 384 E HN 0.699 nan 8.360 nan 0.000 0.401 385 V N 0.716 120.643 119.914 0.021 0.000 3.160 385 V HA 0.529 4.649 4.120 -0.000 0.000 0.310 385 V C -0.893 175.209 176.094 0.013 0.000 1.181 385 V CA -1.024 61.287 62.300 0.018 0.000 1.047 385 V CB 1.942 33.773 31.823 0.013 0.000 1.068 385 V HN 0.635 nan 8.190 nan 0.000 0.441 386 E N 1.042 121.248 120.200 0.011 0.000 2.109 386 E HA 0.584 4.934 4.350 -0.000 0.000 0.278 386 E C -1.249 175.353 176.600 0.003 0.000 0.954 386 E CA -0.592 55.814 56.400 0.010 0.000 0.779 386 E CB 2.043 31.752 29.700 0.014 0.000 1.093 386 E HN 0.563 nan 8.360 nan 0.000 0.401 387 V N 4.170 124.085 119.914 0.001 0.000 2.370 387 V HA 0.352 4.472 4.120 -0.000 0.000 0.283 387 V C 0.010 176.104 176.094 0.000 0.000 1.023 387 V CA -0.631 61.666 62.300 -0.005 0.000 0.857 387 V CB 1.209 33.026 31.823 -0.010 0.000 0.985 387 V HN 0.580 nan 8.190 nan 0.000 0.443 388 R N 3.669 124.171 120.500 0.003 0.000 2.435 388 R HA 0.444 4.784 4.340 -0.000 0.000 0.308 388 R C -1.360 174.949 176.300 0.015 0.000 0.975 388 R CA -0.580 55.528 56.100 0.012 0.000 0.867 388 R CB 1.092 31.405 30.300 0.022 0.000 1.171 388 R HN 0.855 nan 8.270 nan 0.000 0.470 389 D N 3.742 124.149 120.400 0.011 0.000 2.329 389 D HA 0.391 5.031 4.640 -0.000 0.000 0.232 389 D C -0.734 175.586 176.300 0.034 0.000 1.088 389 D CA -0.512 53.494 54.000 0.010 0.000 0.835 389 D CB 1.834 42.629 40.800 -0.008 0.000 1.078 389 D HN 0.488 nan 8.370 nan 0.000 0.495 390 A N 1.628 124.493 122.820 0.074 0.000 2.330 390 A HA 0.499 4.819 4.320 -0.000 0.000 0.329 390 A C 0.996 178.645 177.584 0.108 0.000 1.135 390 A CA -0.840 51.272 52.037 0.125 0.000 0.817 390 A CB 1.321 20.477 19.000 0.260 0.000 1.269 390 A HN 0.407 nan 8.150 nan 0.000 0.469 391 S N 0.471 116.226 115.700 0.093 0.000 2.595 391 S HA -0.089 4.381 4.470 -0.000 0.000 0.235 391 S C 1.253 175.898 174.600 0.074 0.000 0.974 391 S CA 1.069 59.303 58.200 0.057 0.000 0.942 391 S CB -0.444 62.780 63.200 0.040 0.000 0.766 391 S HN 0.851 nan 8.310 nan 0.000 0.536 392 H N 0.259 119.318 119.070 -0.019 0.000 2.517 392 H HA 0.449 5.005 4.556 0.000 0.000 0.282 392 H C 0.596 175.908 175.328 -0.026 0.000 1.023 392 H CA 0.732 56.768 56.048 -0.020 0.000 1.169 392 H CB -0.491 29.260 29.762 -0.018 0.000 1.454 392 H HN 0.280 nan 8.280 nan 0.000 0.556 393 G N 0.157 108.739 108.800 -0.363 0.000 2.406 393 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.680 393 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.680 393 G C -1.282 173.441 174.900 -0.294 0.000 1.338 393 G CA -0.472 44.398 45.100 -0.382 0.000 0.941 393 G HN 0.319 nan 8.290 nan 0.000 0.633 394 T N 1.837 116.278 114.554 -0.189 0.000 2.795 394 T HA 0.617 4.967 4.350 -0.000 0.000 0.282 394 T C -0.708 173.932 174.700 -0.099 0.000 0.980 394 T CA -0.348 61.687 62.100 -0.110 0.000 1.012 394 T CB 1.362 70.177 68.868 -0.087 0.000 0.936 394 T HN 0.499 nan 8.240 nan 0.000 0.457 395 D N 1.708 122.080 120.400 -0.046 0.000 2.252 395 D HA 0.619 5.259 4.640 -0.000 0.000 0.245 395 D C -0.627 175.659 176.300 -0.023 0.000 1.009 395 D CA -0.303 53.680 54.000 -0.028 0.000 0.870 395 D CB 2.112 42.924 40.800 0.020 0.000 1.251 395 D HN 0.175 nan 8.370 nan 0.000 0.460 396 V N 0.585 120.483 119.914 -0.028 0.000 2.823 396 V HA 0.906 5.026 4.120 -0.000 0.000 0.312 396 V C -0.349 175.734 176.094 -0.018 0.000 1.072 396 V CA -0.623 61.664 62.300 -0.022 0.000 0.937 396 V CB 1.810 33.615 31.823 -0.031 0.000 1.013 396 V HN 0.763 nan 8.190 nan 0.000 0.430 397 A N 2.067 124.877 122.820 -0.017 0.000 2.606 397 A HA 1.051 5.371 4.320 -0.000 0.000 0.293 397 A C -0.245 177.320 177.584 -0.032 0.000 1.082 397 A CA -0.062 51.954 52.037 -0.035 0.000 0.685 397 A CB 2.019 21.014 19.000 -0.009 0.000 1.284 397 A HN 2.185 nan 8.150 nan 0.000 0.408 398 G N -1.245 107.514 108.800 -0.069 0.000 2.339 398 G HA2 0.435 4.395 3.960 -0.000 0.000 0.381 398 G HA3 0.435 4.395 3.960 -0.000 0.000 0.381 398 G C 0.247 175.127 174.900 -0.034 0.000 1.400 398 G CA -0.002 45.090 45.100 -0.014 0.000 1.002 398 G HN 1.445 nan 8.290 nan 0.000 0.633 399 V N 1.007 120.970 119.914 0.082 0.000 2.332 399 V HA -0.125 3.995 4.120 -0.000 0.000 0.248 399 V C 3.431 179.553 176.094 0.046 0.000 1.055 399 V CA 3.598 65.982 62.300 0.140 0.000 1.038 399 V CB -1.301 30.604 31.823 0.136 0.000 0.651 399 V HN 1.678 nan 8.190 nan 0.000 0.450 400 A N -0.049 122.812 122.820 0.069 0.000 1.927 400 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 400 A C 2.393 180.036 177.584 0.100 0.000 1.185 400 A CA 2.447 54.569 52.037 0.141 0.000 0.639 400 A CB -0.827 18.248 19.000 0.126 0.000 0.820 400 A HN 0.382 nan 8.150 nan 0.000 0.451 401 V N -0.367 119.552 119.914 0.008 0.000 2.407 401 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 401 V C 2.410 178.407 176.094 -0.161 0.000 1.055 401 V CA 2.050 64.368 62.300 0.030 0.000 1.049 401 V CB -1.089 30.700 31.823 -0.056 0.000 0.662 401 V HN 0.664 nan 8.190 nan 0.000 0.455 402 H N -0.403 118.623 119.070 -0.074 0.000 2.389 402 H HA -0.027 4.529 4.556 -0.000 0.000 0.299 402 H C 2.402 177.541 175.328 -0.315 0.000 1.081 402 H CA 1.525 57.472 56.048 -0.168 0.000 1.345 402 H CB -0.119 29.573 29.762 -0.117 0.000 1.393 402 H HN 0.293 nan 8.280 nan 0.000 0.520 403 I N 0.347 120.760 120.570 -0.260 0.000 2.127 403 I HA -0.168 4.002 4.170 -0.000 0.000 0.241 403 I C 2.751 178.542 176.117 -0.543 0.000 1.075 403 I CA 1.381 62.352 61.300 -0.549 0.000 1.334 403 I CB -1.534 35.885 38.000 -0.968 0.000 1.040 403 I HN 0.229 nan 8.210 nan 0.000 0.405 404 G N 0.744 109.264 108.800 -0.466 0.000 2.446 404 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 404 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 404 G C 1.883 176.053 174.900 -1.216 0.000 1.168 404 G CA 1.179 45.913 45.100 -0.610 0.000 0.771 404 G HN 0.510 nan 8.290 nan 0.000 0.551 405 A N 0.224 122.154 122.820 -1.483 0.000 1.940 405 A HA -0.030 4.290 4.320 -0.000 0.000 0.219 405 A C 2.437 179.751 177.584 -0.450 0.000 1.176 405 A CA 1.852 53.292 52.037 -0.995 0.000 0.631 405 A CB -0.382 18.321 19.000 -0.494 0.000 0.814 405 A HN 0.233 nan 8.150 nan 0.000 0.446 406 R N -0.151 120.126 120.500 -0.372 0.000 2.075 406 R HA -0.047 4.293 4.340 -0.000 0.000 0.232 406 R C 2.076 178.252 176.300 -0.208 0.000 1.126 406 R CA 1.515 57.472 56.100 -0.239 0.000 0.963 406 R CB -1.099 29.064 30.300 -0.229 0.000 0.858 406 R HN 0.374 nan 8.270 nan 0.000 0.435 407 V N 0.161 119.922 119.914 -0.256 0.000 2.332 407 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 407 V C 2.656 178.694 176.094 -0.093 0.000 1.055 407 V CA 1.898 64.101 62.300 -0.162 0.000 1.038 407 V CB -0.722 31.008 31.823 -0.154 0.000 0.651 407 V HN 0.443 nan 8.190 nan 0.000 0.450 408 C N 0.463 119.699 119.300 -0.106 0.000 2.436 408 C HA -0.144 4.316 4.460 -0.000 0.000 0.277 408 C C 3.117 178.100 174.990 -0.011 0.000 1.241 408 C CA 0.981 59.991 59.018 -0.014 0.000 1.721 408 C CB -1.285 26.482 27.740 0.044 0.000 2.043 408 C HN 0.592 nan 8.230 nan 0.000 0.472 409 A N 0.184 122.979 122.820 -0.042 0.000 1.986 409 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 409 A C 2.123 179.698 177.584 -0.016 0.000 1.171 409 A CA 1.967 53.991 52.037 -0.022 0.000 0.640 409 A CB -0.709 18.268 19.000 -0.039 0.000 0.811 409 A HN 0.729 nan 8.150 nan 0.000 0.451 410 L N -0.949 120.258 121.223 -0.028 0.000 2.395 410 L HA 0.104 4.444 4.340 -0.000 0.000 0.218 410 L C 1.519 178.389 176.870 0.000 0.000 1.130 410 L CA 0.044 54.875 54.840 -0.016 0.000 0.826 410 L CB -0.547 41.496 42.059 -0.026 0.000 0.941 410 L HN 0.403 nan 8.230 nan 0.000 0.451 411 A N 0.238 123.062 122.820 0.007 0.000 2.407 411 A HA 0.506 4.826 4.320 -0.000 0.000 0.248 411 A C 0.622 178.220 177.584 0.024 0.000 1.082 411 A CA 0.239 52.288 52.037 0.020 0.000 0.785 411 A CB 0.208 19.226 19.000 0.029 0.000 1.020 411 A HN 0.217 nan 8.150 nan 0.000 0.489 412 G N 0.279 109.094 108.800 0.025 0.000 2.535 412 G HA2 0.565 4.525 3.960 -0.000 0.000 0.303 412 G HA3 0.565 4.525 3.960 -0.000 0.000 0.303 412 G C -2.883 172.035 174.900 0.030 0.000 1.237 412 G CA -1.643 43.472 45.100 0.025 0.000 0.986 412 G HN 0.528 nan 8.290 nan 0.000 0.494 413 P HA 0.165 nan 4.420 nan 0.000 0.264 413 P C 0.249 177.569 177.300 0.032 0.000 1.193 413 P CA 0.494 63.615 63.100 0.036 0.000 0.763 413 P CB 1.045 32.767 31.700 0.036 0.000 0.810 414 S N -0.583 115.138 115.700 0.034 0.000 3.476 414 S HA -0.241 4.229 4.470 -0.000 0.000 0.309 414 S C 0.267 174.879 174.600 0.020 0.000 1.222 414 S CA 1.129 59.345 58.200 0.027 0.000 0.922 414 S CB -1.696 61.518 63.200 0.024 0.000 1.023 414 S HN 0.744 nan 8.310 nan 0.000 0.591 415 E N 0.225 120.440 120.200 0.025 0.000 2.195 415 E HA 0.548 4.898 4.350 -0.000 0.000 0.271 415 E C -0.760 175.855 176.600 0.025 0.000 0.923 415 E CA -0.717 55.697 56.400 0.023 0.000 0.790 415 E CB 1.373 31.090 29.700 0.027 0.000 1.155 415 E HN 0.114 nan 8.360 nan 0.000 0.402 416 V N 5.334 125.261 119.914 0.022 0.000 2.334 416 V HA 0.301 4.421 4.120 -0.000 0.000 0.281 416 V C -0.610 175.517 176.094 0.055 0.000 1.016 416 V CA -0.702 61.613 62.300 0.026 0.000 0.832 416 V CB 1.038 32.858 31.823 -0.005 0.000 0.999 416 V HN 0.571 nan 8.190 nan 0.000 0.439 417 L N 6.938 128.194 121.223 0.055 0.000 2.329 417 L HA 0.832 5.172 4.340 -0.000 0.000 0.279 417 L C -0.182 176.720 176.870 0.054 0.000 1.014 417 L CA 0.001 54.876 54.840 0.060 0.000 0.814 417 L CB 1.950 44.030 42.059 0.035 0.000 1.257 417 L HN 0.586 nan 8.230 nan 0.000 0.424 418 V N 0.753 120.698 119.914 0.052 0.000 3.141 418 V HA 0.888 5.008 4.120 -0.000 0.000 0.312 418 V C -0.282 175.808 176.094 -0.007 0.000 1.157 418 V CA -0.417 61.890 62.300 0.011 0.000 1.041 418 V CB 1.813 33.606 31.823 -0.049 0.000 1.071 418 V HN 0.871 nan 8.190 nan 0.000 0.441 419 S N 0.653 116.370 115.700 0.027 0.000 2.646 419 S HA 0.372 4.842 4.470 -0.000 0.000 0.276 419 S C 1.328 175.957 174.600 0.049 0.000 1.222 419 S CA 0.121 58.374 58.200 0.089 0.000 1.014 419 S CB 1.200 64.528 63.200 0.213 0.000 0.991 419 S HN 1.925 nan 8.310 nan 0.000 0.533 420 S N 1.727 117.485 115.700 0.096 0.000 2.392 420 S HA -0.208 4.262 4.470 -0.000 0.000 0.232 420 S C 1.720 176.335 174.600 0.025 0.000 1.041 420 S CA 1.899 60.115 58.200 0.026 0.000 1.026 420 S CB -1.852 61.383 63.200 0.059 0.000 0.845 420 S HN 0.840 nan 8.310 nan 0.000 0.465 421 T N 2.363 117.008 114.554 0.151 0.000 2.665 421 T HA -0.075 4.275 4.350 -0.000 0.000 0.268 421 T C 1.911 176.607 174.700 -0.007 0.000 1.035 421 T CA 1.548 63.715 62.100 0.111 0.000 1.151 421 T CB -0.743 68.257 68.868 0.220 0.000 0.862 421 T HN 0.330 nan 8.240 nan 0.000 0.438 422 V N 1.492 121.379 119.914 -0.044 0.000 2.358 422 V HA -0.147 3.973 4.120 -0.000 0.000 0.246 422 V C 2.669 178.619 176.094 -0.241 0.000 1.047 422 V CA 1.635 63.860 62.300 -0.124 0.000 1.035 422 V CB -0.658 31.089 31.823 -0.127 0.000 0.658 422 V HN 0.384 nan 8.190 nan 0.000 0.452 423 R N 0.323 120.578 120.500 -0.408 0.000 2.091 423 R HA -0.201 4.139 4.340 -0.000 0.000 0.238 423 R C 1.984 178.180 176.300 -0.173 0.000 1.136 423 R CA 2.185 57.947 56.100 -0.562 0.000 0.959 423 R CB -0.426 29.510 30.300 -0.608 0.000 0.856 423 R HN 0.530 nan 8.270 nan 0.000 0.437 424 D N 0.547 120.890 120.400 -0.095 0.000 2.144 424 D HA -0.146 4.494 4.640 -0.000 0.000 0.199 424 D C 1.970 178.267 176.300 -0.006 0.000 0.984 424 D CA 1.038 55.022 54.000 -0.026 0.000 0.834 424 D CB -0.182 40.611 40.800 -0.012 0.000 0.955 424 D HN 0.356 nan 8.370 nan 0.000 0.465 425 I N 0.916 121.476 120.570 -0.016 0.000 2.493 425 I HA -0.169 4.001 4.170 -0.000 0.000 0.254 425 I C 1.825 177.959 176.117 0.028 0.000 1.160 425 I CA 0.774 62.075 61.300 0.002 0.000 1.445 425 I CB 0.186 38.179 38.000 -0.012 0.000 1.086 425 I HN -0.059 nan 8.210 nan 0.000 0.433 426 V N -1.536 118.407 119.914 0.048 0.000 3.342 426 V HA 0.462 4.582 4.120 -0.000 0.000 0.322 426 V C 0.985 177.151 176.094 0.121 0.000 1.370 426 V CA -0.605 61.760 62.300 0.107 0.000 1.170 426 V CB -0.969 30.969 31.823 0.192 0.000 1.101 426 V HN 0.164 nan 8.190 nan 0.000 0.442 427 A N 1.143 124.011 122.820 0.081 0.000 2.583 427 A HA 0.407 4.727 4.320 -0.000 0.000 0.249 427 A C 1.723 179.347 177.584 0.067 0.000 1.035 427 A CA 1.120 53.203 52.037 0.075 0.000 0.777 427 A CB -1.021 18.007 19.000 0.046 0.000 0.942 427 A HN 2.161 nan 8.150 nan 0.000 0.516 428 G N 1.567 110.408 108.800 0.069 0.000 2.176 428 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.253 428 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.253 428 G C 0.604 175.523 174.900 0.032 0.000 0.979 428 G CA 0.959 46.085 45.100 0.043 0.000 0.641 428 G HN 2.222 nan 8.290 nan 0.000 0.530 429 S N -0.444 115.286 115.700 0.051 0.000 2.686 429 S HA 0.600 5.070 4.470 -0.000 0.000 0.270 429 S C 1.580 176.142 174.600 -0.063 0.000 1.194 429 S CA 0.354 58.559 58.200 0.008 0.000 0.990 429 S CB 1.141 64.386 63.200 0.074 0.000 1.029 429 S HN 0.962 nan 8.310 nan 0.000 0.560 430 R N -0.428 119.953 120.500 -0.198 0.000 2.280 430 R HA 0.061 4.401 4.340 -0.000 0.000 0.207 430 R C 0.044 176.162 176.300 -0.303 0.000 1.043 430 R CA 0.463 56.416 56.100 -0.244 0.000 1.006 430 R CB -0.666 29.467 30.300 -0.279 0.000 0.885 430 R HN 0.630 nan 8.270 nan 0.000 0.467 431 H N 2.292 121.310 119.070 -0.087 0.000 2.803 431 H HA 0.233 4.789 4.556 0.000 0.000 0.330 431 H C -0.063 175.042 175.328 -0.371 0.000 1.057 431 H CA 0.002 55.902 56.048 -0.247 0.000 1.458 431 H CB 0.668 30.304 29.762 -0.211 0.000 1.470 431 H HN 0.193 nan 8.280 nan 0.000 0.560 432 R N 2.846 123.080 120.500 -0.443 0.000 2.711 432 R HA 0.533 4.873 4.340 -0.000 0.000 0.284 432 R C -0.942 174.928 176.300 -0.717 0.000 0.968 432 R CA -0.716 55.152 56.100 -0.386 0.000 0.924 432 R CB 1.553 31.757 30.300 -0.159 0.000 1.162 432 R HN 0.272 nan 8.270 nan 0.000 0.465 433 F N 0.018 119.990 119.950 0.035 0.000 2.588 433 F HA 0.647 5.174 4.527 -0.000 0.000 0.314 433 F C -0.100 175.714 175.800 0.022 0.000 1.069 433 F CA -1.112 56.904 58.000 0.027 0.000 0.931 433 F CB 2.101 41.117 39.000 0.027 0.000 1.260 433 F HN 0.565 nan 8.300 nan 0.000 0.465 434 A N 1.061 124.000 122.820 0.198 0.000 2.318 434 A HA 0.619 4.939 4.320 -0.000 0.000 0.324 434 A C -0.576 177.079 177.584 0.118 0.000 1.170 434 A CA -0.781 51.327 52.037 0.119 0.000 0.810 434 A CB 0.575 19.618 19.000 0.072 0.000 1.198 434 A HN 0.627 nan 8.150 nan 0.000 0.484 435 E N 1.049 121.301 120.200 0.087 0.000 2.417 435 E HA 0.043 4.393 4.350 -0.000 0.000 0.261 435 E C 0.288 176.921 176.600 0.055 0.000 1.000 435 E CA 0.087 56.526 56.400 0.066 0.000 0.919 435 E CB 0.985 30.714 29.700 0.048 0.000 0.955 435 E HN 0.609 nan 8.360 nan 0.000 0.455 436 R N 1.769 122.301 120.500 0.053 0.000 2.468 436 R HA 0.193 4.533 4.340 -0.000 0.000 0.280 436 R C 0.326 176.647 176.300 0.035 0.000 0.963 436 R CA 0.512 56.639 56.100 0.044 0.000 1.083 436 R CB -0.013 30.315 30.300 0.047 0.000 1.200 436 R HN 0.748 nan 8.270 nan 0.000 0.541 437 G N 0.346 109.166 108.800 0.034 0.000 2.549 437 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.404 437 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.404 437 G C -1.421 173.499 174.900 0.034 0.000 1.292 437 G CA -0.282 44.836 45.100 0.029 0.000 0.935 437 G HN 0.232 nan 8.290 nan 0.000 0.512 438 E N 0.135 120.353 120.200 0.030 0.000 2.331 438 E HA 0.405 4.755 4.350 -0.000 0.000 0.243 438 E C 0.389 177.015 176.600 0.044 0.000 0.925 438 E CA -0.650 55.773 56.400 0.039 0.000 0.760 438 E CB 0.400 30.112 29.700 0.020 0.000 1.254 438 E HN 0.462 nan 8.360 nan 0.000 0.419 439 Q N 1.534 121.371 119.800 0.061 0.000 2.526 439 Q HA 0.044 4.384 4.340 -0.000 0.000 0.207 439 Q C 0.442 176.492 176.000 0.084 0.000 1.078 439 Q CA 0.312 56.148 55.803 0.055 0.000 1.041 439 Q CB 1.158 29.921 28.738 0.041 0.000 1.228 439 Q HN 0.741 nan 8.270 nan 0.000 0.603 440 E N -0.166 120.076 120.200 0.071 0.000 2.465 440 E HA 0.038 4.388 4.350 -0.000 0.000 0.209 440 E C -0.474 176.200 176.600 0.123 0.000 0.951 440 E CA -0.076 56.381 56.400 0.095 0.000 0.997 440 E CB 0.469 30.201 29.700 0.052 0.000 1.025 440 E HN 0.364 nan 8.360 nan 0.000 0.500 441 L N 1.859 123.116 121.223 0.057 0.000 3.709 441 L HA -0.227 4.113 4.340 -0.000 0.000 0.626 441 L C -0.047 176.830 176.870 0.012 0.000 1.119 441 L CA 1.145 55.982 54.840 -0.005 0.000 0.996 441 L CB -1.549 40.459 42.059 -0.084 0.000 1.327 441 L HN 0.142 nan 8.230 nan 0.000 0.808 442 K N 0.878 121.277 120.400 -0.003 0.000 2.180 442 K HA 0.465 4.785 4.320 -0.000 0.000 0.251 442 K C 1.384 177.966 176.600 -0.030 0.000 1.014 442 K CA 0.629 56.914 56.287 -0.004 0.000 0.913 442 K CB 0.394 32.889 32.500 -0.008 0.000 1.008 442 K HN 0.706 nan 8.250 nan 0.000 0.490 443 G N -0.119 108.665 108.800 -0.026 0.000 2.179 443 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.260 443 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.260 443 G C -0.486 174.381 174.900 -0.054 0.000 0.977 443 G CA 0.240 45.309 45.100 -0.051 0.000 0.641 443 G HN 0.643 nan 8.290 nan 0.000 0.533 444 V N -0.053 119.852 119.914 -0.015 0.000 2.969 444 V HA 0.730 4.850 4.120 -0.000 0.000 0.304 444 V C -2.217 173.935 176.094 0.095 0.000 1.192 444 V CA -1.558 60.754 62.300 0.019 0.000 0.962 444 V CB 2.112 33.929 31.823 -0.011 0.000 1.045 444 V HN 0.037 nan 8.190 nan 0.000 0.428 445 P HA 0.508 nan 4.420 nan 0.000 0.270 445 P C 0.057 177.513 177.300 0.260 0.000 1.216 445 P CA 1.920 65.107 63.100 0.145 0.000 0.788 445 P CB 0.325 32.101 31.700 0.126 0.000 0.883 446 G N 0.233 109.105 108.800 0.120 0.000 2.570 446 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.686 446 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.686 446 G C 0.287 175.124 174.900 -0.105 0.000 1.257 446 G CA -0.515 44.556 45.100 -0.048 0.000 0.846 446 G HN 0.467 nan 8.290 nan 0.000 0.627 447 R N -0.844 119.424 120.500 -0.386 0.000 2.024 447 R HA 0.406 4.746 4.340 -0.000 0.000 0.216 447 R C 0.106 176.314 176.300 -0.154 0.000 1.259 447 R CA 0.976 56.934 56.100 -0.237 0.000 1.001 447 R CB -0.028 30.126 30.300 -0.245 0.000 0.881 447 R HN 0.929 nan 8.270 nan 0.000 0.459 448 W N 1.237 122.519 121.300 -0.029 0.000 3.079 448 W HA -0.181 4.479 4.660 -0.000 0.000 0.457 448 W C -0.781 175.716 176.519 -0.036 0.000 1.855 448 W CA -0.384 56.936 57.345 -0.042 0.000 0.459 448 W CB -0.430 28.988 29.460 -0.071 0.000 2.859 448 W HN 0.253 nan 8.180 nan 0.000 0.417 449 R N 3.616 124.227 120.500 0.186 0.000 2.338 449 R HA 0.713 5.053 4.340 -0.000 0.000 0.317 449 R C -0.091 176.279 176.300 0.116 0.000 0.968 449 R CA -1.108 55.054 56.100 0.103 0.000 0.849 449 R CB 1.265 31.590 30.300 0.041 0.000 1.128 449 R HN 0.229 nan 8.270 nan 0.000 0.448 450 L N 2.419 123.688 121.223 0.078 0.000 2.334 450 L HA 0.586 4.926 4.340 -0.000 0.000 0.275 450 L C -0.401 176.496 176.870 0.045 0.000 1.036 450 L CA -0.922 53.950 54.840 0.054 0.000 0.807 450 L CB 1.747 43.830 42.059 0.040 0.000 1.231 450 L HN 0.684 nan 8.230 nan 0.000 0.438 451 C N 1.590 120.914 119.300 0.040 0.000 2.698 451 C HA 0.613 5.073 4.460 -0.000 0.000 0.309 451 C C 0.099 175.176 174.990 0.146 0.000 1.186 451 C CA -0.792 58.275 59.018 0.081 0.000 1.474 451 C CB 1.792 29.547 27.740 0.025 0.000 2.020 451 C HN 0.459 nan 8.230 nan 0.000 0.474 452 V N 3.792 123.812 119.914 0.177 0.000 2.617 452 V HA 0.409 4.529 4.120 -0.000 0.000 0.298 452 V C 0.328 176.556 176.094 0.223 0.000 1.048 452 V CA -0.456 61.940 62.300 0.159 0.000 0.964 452 V CB 1.502 33.378 31.823 0.088 0.000 1.004 452 V HN 0.766 nan 8.190 nan 0.000 0.466 456 D N 1.334 121.719 120.400 -0.024 0.000 2.688 456 D HA 0.192 4.832 4.640 -0.000 0.000 0.228 456 D C -1.076 175.218 176.300 -0.010 0.000 1.116 456 D CA 0.885 54.875 54.000 -0.016 0.000 1.023 456 D CB -0.174 40.619 40.800 -0.012 0.000 1.100 456 D HN 0.443 nan 8.370 nan 0.000 0.487 457 D N -0.661 119.733 120.400 -0.010 0.000 2.807 457 D HA 0.298 4.938 4.640 -0.000 0.000 0.279 457 D C -1.353 174.944 176.300 -0.004 0.000 1.247 457 D CA -0.617 53.380 54.000 -0.004 0.000 0.749 457 D CB 0.652 41.450 40.800 -0.002 0.000 1.264 457 D HN 0.082 nan 8.370 nan 0.000 0.421 458 A N 0.849 123.669 122.820 0.000 0.000 2.524 458 A HA 0.508 4.828 4.320 -0.000 0.000 0.250 458 A C -0.042 177.543 177.584 0.003 0.000 1.078 458 A CA 0.576 52.614 52.037 0.002 0.000 0.761 458 A CB -0.036 18.968 19.000 0.005 0.000 1.012 458 A HN 0.358 nan 8.150 nan 0.000 0.500 459 T N 2.915 117.471 114.554 0.003 0.000 2.841 459 T HA 0.474 4.824 4.350 -0.000 0.000 0.283 459 T C 0.554 175.261 174.700 0.012 0.000 1.000 459 T CA -0.484 61.620 62.100 0.006 0.000 0.977 459 T CB 1.201 70.069 68.868 -0.001 0.000 0.979 459 T HN 0.760 nan 8.240 nan 0.000 0.446 460 R N 1.305 121.815 120.500 0.017 0.000 2.954 460 R HA 0.347 4.687 4.340 -0.000 0.000 0.276 460 R C 0.221 176.535 176.300 0.023 0.000 1.218 460 R CA 0.606 56.718 56.100 0.019 0.000 1.149 460 R CB -0.390 29.922 30.300 0.021 0.000 1.112 460 R HN 0.792 nan 8.270 nan 0.000 0.577 461 T N 1.870 116.438 114.554 0.024 0.000 3.574 461 T HA -0.143 4.207 4.350 -0.000 0.000 0.406 461 T C -1.030 173.684 174.700 0.022 0.000 0.765 461 T CA 1.047 63.163 62.100 0.026 0.000 2.116 461 T CB -0.935 67.955 68.868 0.037 0.000 1.724 461 T HN 0.646 nan 8.240 nan 0.000 0.738 462 R N 0.000 120.511 120.500 0.018 0.000 2.786 462 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 462 R CA 0.000 56.108 56.100 0.014 0.000 0.921 462 R CB 0.000 30.309 30.300 0.015 0.000 0.687 462 R HN 0.000 nan 8.270 nan 0.000 0.535